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ASINEX-ZINC00891928

 MMsINC code: MMs00209929
Type: Neutral
Formula: C22H19N3O7S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(OC)cc2)Cc1occc1)c1ccc([N+](=O)
[O-])cc1
InChI:   InChI=1/C22H19N3O7S/c1-31-18-7-4-15-11-16(22(26)23-21(15)12-18)13-24(14-19-3-2-10-32-19)33(29,30)20-8-5-17(6-9-20)25(27)28/h2-12H,13-14H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=86.1324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.474 g/mol  logS: -6.29276  SlogP: 3.6894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925299  Sterimol/B1: 3.11823  Sterimol/B2: 3.49219  Sterimol/B3: 4.61071
  Sterimol/B4: 7.79133  Sterimol/L: 18.4432 
 
 Surface and Volume Properties
  Accessible surface: 648.676  Positive charged surface: 334.737  Negative charged surface: 313.938  Volume: 399
  Hydrophobic surface: 445.777  Hydrophilic surface: 202.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.